LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000280142 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 23777.1523866401 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7662.7849 -7662.7849 -7748.8679 -7748.8679 333.15 333.15 23777.152 23777.152 3867.0664 3867.0664 1000 -7577.0421 -7577.0421 -7659.4788 -7659.4788 319.03854 319.03854 23989.758 23989.758 1696.2741 1696.2741 Loop time of 33.2189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.227 hours/ns, 30.103 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.946 | 32.946 | 32.946 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.36 Other | | 0.03354 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7577.0421 -7577.0421 -7659.4788 -7659.4788 319.03854 319.03854 23989.758 23989.758 1696.2741 1696.2741 2000 -7573.7468 -7573.7468 -7660.3269 -7660.3269 335.07404 335.07404 24033.666 24033.666 -1863.5998 -1863.5998 Loop time of 31.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.868 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.076 | 31.076 | 31.076 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15971 | 0.15971 | 0.15971 | 0.0 | 0.51 Other | | 0.01386 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975348 ave 975348 max 975348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975348 Ave neighs/atom = 487.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7573.7468 -7573.7468 -7660.3269 -7660.3269 335.07404 335.07404 24033.666 24033.666 -1863.5998 -1863.5998 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 Loop time of 31.7575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.822 hours/ns, 31.489 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.573 | 31.573 | 31.573 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070397 | 0.070397 | 0.070397 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.32 Other | | 0.01383 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972004 ave 972004 max 972004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972004 Ave neighs/atom = 486.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 Loop time of 30.5387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.745 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.216 | 30.216 | 30.216 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.39 Other | | 0.05367 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972958 ave 972958 max 972958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972958 Ave neighs/atom = 486.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 Loop time of 28.5075 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.919 hours/ns, 35.078 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.248 | 28.248 | 28.248 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088742 | 0.088742 | 0.088742 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.48 Other | | 0.03342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975344 ave 975344 max 975344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975344 Ave neighs/atom = 487.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.249696351538, Press = 19.9624076427994 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 Loop time of 29.5873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.920 ns/day, 8.219 hours/ns, 33.798 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.398 | 29.398 | 29.398 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071669 | 0.071669 | 0.071669 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083647 | 0.083647 | 0.083647 | 0.0 | 0.28 Other | | 0.0339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977614 ave 977614 max 977614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977614 Ave neighs/atom = 488.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736112471174, Press = 71.1224287585453 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 7000 -7574.8798 -7574.8798 -7660.1127 -7660.1127 329.86032 329.86032 24032.867 24032.867 -1840.0343 -1840.0343 Loop time of 28.2325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.060 ns/day, 7.842 hours/ns, 35.420 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.967 | 27.967 | 27.967 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070081 | 0.070081 | 0.070081 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.57 Other | | 0.03372 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974276 ave 974276 max 974276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974276 Ave neighs/atom = 487.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.267558052101, Press = -2.5866753154828 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7574.8798 -7574.8798 -7660.1127 -7660.1127 329.86032 329.86032 24032.867 24032.867 -1840.0343 -1840.0343 8000 -7576.8649 -7576.8649 -7662.4453 -7662.4453 331.20522 331.20522 24018.04 24018.04 -1034.1128 -1034.1128 Loop time of 27.0576 on 1 procs for 1000 steps with 2000 atoms Performance: 3.193 ns/day, 7.516 hours/ns, 36.958 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.852 | 26.852 | 26.852 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082402 | 0.082402 | 0.082402 | 0.0 | 0.30 Other | | 0.03373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972354 ave 972354 max 972354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972354 Ave neighs/atom = 486.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.042451754896, Press = -13.8254923956212 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7576.8649 -7576.8649 -7662.4453 -7662.4453 331.20522 331.20522 24018.04 24018.04 -1034.1128 -1034.1128 9000 -7576.6305 -7576.6305 -7662.5605 -7662.5605 332.55809 332.55809 24012.995 24012.995 -596.86609 -596.86609 Loop time of 27.3262 on 1 procs for 1000 steps with 2000 atoms Performance: 3.162 ns/day, 7.591 hours/ns, 36.595 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.09 | 27.09 | 27.09 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069329 | 0.069329 | 0.069329 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.56 Other | | 0.01385 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972756 ave 972756 max 972756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972756 Ave neighs/atom = 486.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896336727312, Press = -18.4129470614635 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7576.6305 -7576.6305 -7662.5605 -7662.5605 332.55809 76.85359 23981.663 23981.663 -1405.4556 -1405.4556 10000 -7604.4818 -7604.4818 -7677.1335 -7677.1335 281.16945 281.16945 23958.83 23958.83 720.63475 720.63475 Loop time of 26.2449 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.103 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.075 | 26.075 | 26.075 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048921 | 0.048921 | 0.048921 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.41 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975352 ave 975352 max 975352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975352 Ave neighs/atom = 487.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.117789381049, Press = 10.5597006848806 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7604.4818 -7604.4818 -7677.1335 -7677.1335 281.16945 281.16945 23958.83 23958.83 720.63475 720.63475 11000 -7606.3727 -7606.3727 -7677.5177 -7677.5177 275.3388 275.3388 23925.608 23925.608 3229.6898 3229.6898 Loop time of 27.9589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.090 ns/day, 7.766 hours/ns, 35.767 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.753 | 27.753 | 27.753 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049226 | 0.049226 | 0.049226 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.51 Other | | 0.01378 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978020 ave 978020 max 978020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978020 Ave neighs/atom = 489.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.40368463881, Press = 3.86881624364219 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7606.3727 -7606.3727 -7677.5177 -7677.5177 275.3388 275.3388 23925.608 23925.608 3229.6898 3229.6898 12000 -7608.5397 -7608.5397 -7678.9451 -7678.9451 272.47636 272.47636 23930.681 23930.681 2564.7334 2564.7334 Loop time of 26.2433 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.105 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.057 | 26.057 | 26.057 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04908 | 0.04908 | 0.04908 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.46 Other | | 0.01387 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976278 ave 976278 max 976278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976278 Ave neighs/atom = 488.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.659271034104, Press = 0.447712335132773 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7620.5844 -7620.5844 -7682.6397 -7682.6397 240.16022 240.16022 23983.732 23983.732 -2781.0152 -2781.0152 13000 -7615.1707 -7615.1707 -7680.8202 -7680.8202 254.07037 254.07037 23995.492 23995.492 -3255.6474 -3255.6474 Loop time of 28.2753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.056 ns/day, 7.854 hours/ns, 35.367 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.031 | 28.031 | 28.031 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08911 | 0.08911 | 0.08911 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14181 | 0.14181 | 0.14181 | 0.0 | 0.50 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975644 ave 975644 max 975644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975644 Ave neighs/atom = 487.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.563626515522, Press = -5.7426350814651 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7615.1707 -7615.1707 -7680.8202 -7680.8202 254.07037 254.07037 23995.492 23995.492 -3255.6474 -3255.6474 14000 -7619.3174 -7619.3174 -7683.7794 -7683.7794 249.47444 249.47444 23956.576 23956.576 -737.33903 -737.33903 Loop time of 25.6989 on 1 procs for 1000 steps with 2000 atoms Performance: 3.362 ns/day, 7.139 hours/ns, 38.912 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.502 | 25.502 | 25.502 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069891 | 0.069891 | 0.069891 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.44 Other | | 0.01388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974514 ave 974514 max 974514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974514 Ave neighs/atom = 487.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.66506721615, Press = -2.65295391263224 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7619.3174 -7619.3174 -7683.7794 -7683.7794 249.47444 249.47444 23956.576 23956.576 -737.33903 -737.33903 15000 -7618.4449 -7618.4449 -7683.0576 -7683.0576 250.05804 250.05804 23949.846 23949.846 -57.458288 -57.458288 Loop time of 24.2786 on 1 procs for 1000 steps with 2000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.189 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.054 | 24.054 | 24.054 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.42 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977278 ave 977278 max 977278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977278 Ave neighs/atom = 488.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.825958559248, Press = 0.0472260983781578 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7618.4449 -7618.4449 -7683.0576 -7683.0576 250.05804 250.05804 23949.846 23949.846 -57.458288 -57.458288 16000 -7614.0076 -7614.0076 -7681.3778 -7681.3778 260.72935 260.72935 23947.524 23947.524 602.98627 602.98627 Loop time of 22.077 on 1 procs for 1000 steps with 2000 atoms Performance: 3.914 ns/day, 6.133 hours/ns, 45.296 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.913 | 21.913 | 21.913 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049007 | 0.049007 | 0.049007 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.46 Other | | 0.01357 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977604 ave 977604 max 977604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977604 Ave neighs/atom = 488.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966945334079, Press = 0.895984631939657 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7614.0076 -7614.0076 -7681.3778 -7681.3778 260.72935 260.72935 23947.524 23947.524 602.98627 602.98627 17000 -7616.3126 -7616.3126 -7682.3641 -7682.3641 255.62611 255.62611 23934.474 23934.474 1415.41 1415.41 Loop time of 21.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.405 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.754 | 22.754 | 22.754 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090114 | 0.090114 | 0.090114 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083855 | 0.083855 | 0.083855 | 0.0 | 0.37 Other | | 0.01418 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977800 ave 977800 max 977800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977800 Ave neighs/atom = 488.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.552417767676, Press = 0.741923418526426 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7607.2711 -7607.2711 -7679.2449 -7679.2449 278.54621 278.54621 23921.506 23921.506 3260.3899 3260.3899 18000 -7607.8188 -7607.8188 -7679.9009 -7679.9009 278.96518 278.96518 23941.578 23941.578 1553.4626 1553.4626 Loop time of 25.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.331 ns/day, 7.204 hours/ns, 38.557 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.721 | 25.721 | 25.721 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049142 | 0.049142 | 0.049142 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.47 Other | | 0.04405 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979950 ave 979950 max 979950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979950 Ave neighs/atom = 489.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745556084808, Press = -4.34931983543958 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7607.8188 -7607.8188 -7679.9009 -7679.9009 278.96518 278.96518 23941.578 23941.578 1553.4626 1553.4626 19000 -7605.506 -7605.506 -7677.9946 -7677.9946 280.53851 280.53851 23980.258 23980.258 -1267.7221 -1267.7221 Loop time of 29.2135 on 1 procs for 1000 steps with 2000 atoms Performance: 2.958 ns/day, 8.115 hours/ns, 34.231 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.949 | 28.949 | 28.949 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.49 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978734 ave 978734 max 978734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978734 Ave neighs/atom = 489.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72356504145, Press = -1.96029991111605 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7605.506 -7605.506 -7677.9946 -7677.9946 280.53851 280.53851 23980.258 23980.258 -1267.7221 -1267.7221 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 Loop time of 28.8524 on 1 procs for 1000 steps with 2000 atoms Performance: 2.995 ns/day, 8.015 hours/ns, 34.659 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.552 | 28.552 | 28.552 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.49 Other | | 0.01385 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975708 ave 975708 max 975708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975708 Ave neighs/atom = 487.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.672110007141, Press = 1.05271683466302 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7606.213 -7606.213 -7676.0335 -7676.0335 270.21283 270.21283 23986.604 23986.604 -1624.194 -1624.194 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 Loop time of 30.215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.860 ns/day, 8.393 hours/ns, 33.096 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.949 | 29.949 | 29.949 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0893 | 0.0893 | 0.0893 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14269 | 0.14269 | 0.14269 | 0.0 | 0.47 Other | | 0.03389 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974340 ave 974340 max 974340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974340 Ave neighs/atom = 487.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819022296128, Press = 2.48998367789028 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7606.6522 -7606.6522 -7677.3768 -7677.3768 273.7115 273.7115 23974.967 23974.967 -722.20221 -722.20221 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 Loop time of 29.2358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.121 hours/ns, 34.205 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.953 | 28.953 | 28.953 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0684 | 0.0684 | 0.0684 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.55 Other | | 0.05385 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976300 ave 976300 max 976300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976300 Ave neighs/atom = 488.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910008372574, Press = 4.87557733604413 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7606.7057 -7606.7057 -7679.0558 -7679.0558 280.00232 280.00232 23943.917 23943.917 1486.0675 1486.0675 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 Loop time of 30.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.592 hours/ns, 32.329 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.707 | 30.707 | 30.707 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069212 | 0.069212 | 0.069212 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.39 Other | | 0.03378 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978458 ave 978458 max 978458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978458 Ave neighs/atom = 489.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88791137572, Press = 1.57000952391334 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7608.9945 -7608.9945 -7677.8447 -7677.8447 266.45762 266.45762 23908.029 23908.029 4512.0187 4512.0187 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 Loop time of 26.0598 on 1 procs for 1000 steps with 2000 atoms Performance: 3.315 ns/day, 7.239 hours/ns, 38.373 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.879 | 25.879 | 25.879 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068138 | 0.068138 | 0.068138 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098998 | 0.098998 | 0.098998 | 0.0 | 0.38 Other | | 0.0135 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981928 ave 981928 max 981928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981928 Ave neighs/atom = 490.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976822048844, Press = -2.12994313735901 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7604.1871 -7604.1871 -7676.0419 -7676.0419 278.08574 278.08574 23954.854 23954.854 1079.9084 1079.9084 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 Loop time of 25.0753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.446 ns/day, 6.965 hours/ns, 39.880 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.822 | 24.822 | 24.822 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.48 Other | | 0.01369 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977868 ave 977868 max 977868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977868 Ave neighs/atom = 488.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001600406634, Press = -0.258621774362017 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7605.5024 -7605.5024 -7676.0011 -7676.0011 272.83718 272.83718 23975.568 23975.568 -604.42092 -604.42092 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 Loop time of 29.327 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.146 hours/ns, 34.098 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.023 | 29.023 | 29.023 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.55 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976378 ave 976378 max 976378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976378 Ave neighs/atom = 488.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985236800029, Press = 0.677712250886408 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7605.8684 -7605.8684 -7677.1833 -7677.1833 275.99576 275.99576 23975.185 23975.185 -820.00819 -820.00819 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 Loop time of 27.4508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.147 ns/day, 7.625 hours/ns, 36.429 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.186 | 27.186 | 27.186 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069347 | 0.069347 | 0.069347 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.59 Other | | 0.03381 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975986 ave 975986 max 975986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975986 Ave neighs/atom = 487.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117981374525, Press = 1.23447146473378 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7607.7007 -7607.7007 -7678.2686 -7678.2686 273.10508 273.10508 23975.823 23975.823 -1091.1408 -1091.1408 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 Loop time of 25.6429 on 1 procs for 1000 steps with 2000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.997 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.397 | 25.397 | 25.397 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070006 | 0.070006 | 0.070006 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14148 | 0.14148 | 0.14148 | 0.0 | 0.55 Other | | 0.03417 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975052 ave 975052 max 975052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975052 Ave neighs/atom = 487.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196452822154, Press = 1.72865996465349 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7603.2079 -7603.2079 -7675.4556 -7675.4556 279.60584 279.60584 23968.777 23968.777 74.118149 74.118149 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 Loop time of 31.1247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.129 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.895 | 30.895 | 30.895 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05258 | 0.05258 | 0.05258 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.46 Other | | 0.03378 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976756 ave 976756 max 976756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976756 Ave neighs/atom = 488.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250236421502, Press = 1.08357495078304 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7607.5121 -7607.5121 -7678.4043 -7678.4043 274.36017 274.36017 23937.755 23937.755 1969.6624 1969.6624 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 Loop time of 29.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.976 ns/day, 8.064 hours/ns, 34.449 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.725 | 28.725 | 28.725 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.42 Other | | 0.05378 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978840 ave 978840 max 978840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978840 Ave neighs/atom = 489.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31871802653, Press = -1.09427586862606 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7601.2271 -7601.2271 -7674.8942 -7674.8942 285.09937 285.09937 23946.266 23946.266 2075.2751 2075.2751 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 Loop time of 24.1618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.712 hours/ns, 41.388 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.95 | 23.95 | 23.95 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058188 | 0.058188 | 0.058188 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 0.58 Other | | 0.01366 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978310 ave 978310 max 978310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978310 Ave neighs/atom = 489.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398170942242, Press = -2.85521669479184 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7607.0678 -7607.0678 -7679.7684 -7679.7684 281.35889 281.35889 23974.03 23974.03 -1060.5443 -1060.5443 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 Loop time of 21.6796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.022 hours/ns, 46.126 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.495 | 21.495 | 21.495 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049186 | 0.049186 | 0.049186 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.56 Other | | 0.01394 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975966 ave 975966 max 975966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975966 Ave neighs/atom = 487.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436501160487, Press = -0.279771938215921 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7605.6312 -7605.6312 -7676.538 -7676.538 274.41695 274.41695 23995.805 23995.805 -2310.3023 -2310.3023 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 Loop time of 23.7164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.165 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059357 | 0.059357 | 0.059357 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.52 Other | | 0.03395 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974518 ave 974518 max 974518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974518 Ave neighs/atom = 487.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.522718626335, Press = 1.17278558791736 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7607.9875 -7607.9875 -7678.5671 -7678.5671 273.15025 273.15025 23973.256 23973.256 -947.03536 -947.03536 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 Loop time of 23.0799 on 1 procs for 1000 steps with 2000 atoms Performance: 3.744 ns/day, 6.411 hours/ns, 43.328 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.895 | 22.895 | 22.895 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089155 | 0.089155 | 0.089155 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081836 | 0.081836 | 0.081836 | 0.0 | 0.35 Other | | 0.01382 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975456 ave 975456 max 975456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975456 Ave neighs/atom = 487.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.553251222406, Press = 1.30023831556189 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7603.033 -7603.033 -7674.943 -7674.943 278.29942 278.29942 23970.079 23970.079 25.53337 25.53337 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 Loop time of 21.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.248 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.957 | 20.957 | 20.957 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090562 | 0.090562 | 0.090562 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.49 Other | | 0.01411 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976776 ave 976776 max 976776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976776 Ave neighs/atom = 488.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563645401592, Press = 1.28189546839563 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7606.5904 -7606.5904 -7678.9917 -7678.9917 280.2005 280.2005 23950.973 23950.973 892.87678 892.87678 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 Loop time of 20.4429 on 1 procs for 1000 steps with 2000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.917 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069492 | 0.069492 | 0.069492 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082134 | 0.082134 | 0.082134 | 0.0 | 0.40 Other | | 0.03396 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978292 ave 978292 max 978292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978292 Ave neighs/atom = 489.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572792774608, Press = -0.673969161032225 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7608.321 -7608.321 -7679.6282 -7679.6282 275.96655 275.96655 23918.03 23918.03 3444.0773 3444.0773 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 Loop time of 20.7524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.187 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.606 | 20.606 | 20.606 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049739 | 0.049739 | 0.049739 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082737 | 0.082737 | 0.082737 | 0.0 | 0.40 Other | | 0.01385 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980634 ave 980634 max 980634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980634 Ave neighs/atom = 490.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.564260355193, Press = -2.22564692421841 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7606.9363 -7606.9363 -7678.1874 -7678.1874 275.74912 275.74912 23966.615 23966.615 -238.22801 -238.22801 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 Loop time of 20.1929 on 1 procs for 1000 steps with 2000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.522 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.027 | 20.027 | 20.027 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069324 | 0.069324 | 0.069324 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.082414 | 0.082414 | 0.082414 | 0.0 | 0.41 Other | | 0.01392 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976252 ave 976252 max 976252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976252 Ave neighs/atom = 488.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477924618351, Press = -0.668317508509526 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7610.0039 -7610.0039 -7681.8393 -7681.8393 278.01008 278.01008 23984.144 23984.144 -2288.2876 -2288.2876 39000 -7608.5159 -7608.5159 -7676.8071 -7676.8071 264.294 264.294 23984.739 23984.739 -1644.4644 -1644.4644 Loop time of 27.0042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.200 ns/day, 7.501 hours/ns, 37.031 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.839 | 26.839 | 26.839 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049463 | 0.049463 | 0.049463 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.38 Other | | 0.01389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974602 ave 974602 max 974602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974602 Ave neighs/atom = 487.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479047702542, Press = 0.866693640889446 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7608.5159 -7608.5159 -7676.8071 -7676.8071 264.294 264.294 23984.739 23984.739 -1644.4644 -1644.4644 40000 -7603.3648 -7603.3648 -7677.5278 -7677.5278 287.01826 287.01826 23972.29 23972.29 -481.41565 -481.41565 Loop time of 32.1476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.930 hours/ns, 31.107 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.882 | 31.882 | 31.882 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068996 | 0.068996 | 0.068996 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18216 | 0.18216 | 0.18216 | 0.0 | 0.57 Other | | 0.01406 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974444 ave 974444 max 974444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974444 Ave neighs/atom = 487.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.536353797657, Press = 1.42710762314813 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7603.3648 -7603.3648 -7677.5278 -7677.5278 287.01826 287.01826 23972.29 23972.29 -481.41565 -481.41565 41000 -7607.2762 -7607.2762 -7679.0499 -7679.0499 277.77176 277.77176 23921.647 23921.647 3275.3693 3275.3693 Loop time of 28.7512 on 1 procs for 1000 steps with 2000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.781 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.506 | 28.506 | 28.506 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068858 | 0.068858 | 0.068858 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16206 | 0.16206 | 0.16206 | 0.0 | 0.56 Other | | 0.01388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975892 ave 975892 max 975892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975892 Ave neighs/atom = 487.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.562859199116, Press = 1.66948049177143 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7607.2762 -7607.2762 -7679.0499 -7679.0499 277.77176 277.77176 23921.647 23921.647 3275.3693 3275.3693 42000 -7609.3889 -7609.3889 -7679.742 -7679.742 272.27363 272.27363 23915.439 23915.439 3556.7477 3556.7477 Loop time of 28.4449 on 1 procs for 1000 steps with 2000 atoms Performance: 3.037 ns/day, 7.901 hours/ns, 35.156 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.221 | 28.221 | 28.221 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088714 | 0.088714 | 0.088714 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.43 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980122 ave 980122 max 980122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980122 Ave neighs/atom = 490.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577978568047, Press = -1.17024053558904 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7609.3889 -7609.3889 -7679.742 -7679.742 272.27363 272.27363 23915.439 23915.439 3556.7477 3556.7477 43000 -7606.7762 -7606.7762 -7677.7073 -7677.7073 274.51065 274.51065 23965.994 23965.994 -185.89674 -185.89674 Loop time of 28.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.055 ns/day, 7.855 hours/ns, 35.363 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.053 | 28.053 | 28.053 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048322 | 0.048322 | 0.048322 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.50 Other | | 0.03365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 980812 ave 980812 max 980812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980812 Ave neighs/atom = 490.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.516321834179, Press = -1.04241585165275 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7606.7762 -7606.7762 -7677.7073 -7677.7073 274.51065 274.51065 23965.994 23965.994 -185.89674 -185.89674 44000 -7610.6776 -7610.6776 -7678.2028 -7678.2028 261.3296 261.3296 23972.094 23972.094 -836.87353 -836.87353 Loop time of 28.4117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.041 ns/day, 7.892 hours/ns, 35.197 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.187 | 28.187 | 28.187 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088891 | 0.088891 | 0.088891 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.43 Other | | 0.01394 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976400 ave 976400 max 976400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976400 Ave neighs/atom = 488.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492469979459, Press = -0.252347962975378 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7610.6776 -7610.6776 -7678.2028 -7678.2028 261.3296 261.3296 23972.094 23972.094 -836.87353 -836.87353 45000 -7605.539 -7605.539 -7676.4724 -7676.4724 274.51964 274.51964 23987.405 23987.405 -1713.3328 -1713.3328 Loop time of 25.8693 on 1 procs for 1000 steps with 2000 atoms Performance: 3.340 ns/day, 7.186 hours/ns, 38.656 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.602 | 25.602 | 25.602 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 0.56 Other | | 0.014 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975736 ave 975736 max 975736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975736 Ave neighs/atom = 487.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432987628121, Press = 0.452831060184632 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7605.539 -7605.539 -7676.4724 -7676.4724 274.51964 274.51964 23987.405 23987.405 -1713.3328 -1713.3328 46000 -7607.7293 -7607.7293 -7677.1634 -7677.1634 268.7171 268.7171 23973.473 23973.473 -738.47137 -738.47137 Loop time of 26.7559 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.375 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.531 | 26.531 | 26.531 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088988 | 0.088988 | 0.088988 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.46 Other | | 0.01379 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974044 ave 974044 max 974044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974044 Ave neighs/atom = 487.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441275954287, Press = 1.54056672874266 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7607.7293 -7607.7293 -7677.1634 -7677.1634 268.7171 268.7171 23973.473 23973.473 -738.47137 -738.47137 47000 -7606.8824 -7606.8824 -7677.954 -7677.954 275.05431 275.05431 23926.974 23926.974 2929.3425 2929.3425 Loop time of 26.489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.262 ns/day, 7.358 hours/ns, 37.752 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.285 | 26.285 | 26.285 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069117 | 0.069117 | 0.069117 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.46 Other | | 0.01382 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975612 ave 975612 max 975612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975612 Ave neighs/atom = 487.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432683762996, Press = 3.43135138719438 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7606.8824 -7606.8824 -7677.954 -7677.954 275.05431 275.05431 23926.974 23926.974 2929.3425 2929.3425 48000 -7606.5933 -7606.5933 -7677.766 -7677.766 275.44542 275.44542 23915.293 23915.293 3986.2907 3986.2907 Loop time of 26.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.183 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.964 | 25.964 | 25.964 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049329 | 0.049329 | 0.049329 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.47 Other | | 0.05402 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979934 ave 979934 max 979934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979934 Ave neighs/atom = 489.967 Neighbor list builds = 0 Dbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918634540639, Press = -1.74347104456455 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7602.4302 -7602.4302 -7675.239 -7675.239 281.77756 281.77756 23991.31 23991.31 -1641.166 -1641.166 49000 -7596.1736 -7596.1736 -7671.1249 -7671.1249 290.06917 290.06917 23963.326 23963.326 1486.0502 1486.0502 Loop time of 25.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.413 ns/day, 7.032 hours/ns, 39.505 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.169 | 25.169 | 25.169 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04899 | 0.04899 | 0.04899 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081803 | 0.081803 | 0.081803 | 0.0 | 0.32 Other | | 0.01358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975448 ave 975448 max 975448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975448 Ave neighs/atom = 487.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872104501893, Press = 0.162171101048412 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7596.1736 -7596.1736 -7671.1249 -7671.1249 290.06917 290.06917 23963.326 23963.326 1486.0502 1486.0502 50000 -7601.4532 -7601.4532 -7675.6795 -7675.6795 287.26375 287.26375 23968.644 23968.644 193.8135 193.8135 Loop time of 23.9508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.607 ns/day, 6.653 hours/ns, 41.752 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.727 | 23.727 | 23.727 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.42 Other | | 0.01351 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977122 ave 977122 max 977122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977122 Ave neighs/atom = 488.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841961469347, Press = -2.72872861602515 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7601.4532 -7601.4532 -7675.6795 -7675.6795 287.26375 287.26375 23968.644 23968.644 193.8135 193.8135 51000 -7594.9815 -7594.9815 -7671.4867 -7671.4867 296.08286 296.08286 23997.493 23997.493 -1347.8729 -1347.8729 Loop time of 24.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.594 ns/day, 6.677 hours/ns, 41.601 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.853 | 23.853 | 23.853 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06918 | 0.06918 | 0.06918 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.42 Other | | 0.01364 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976484 ave 976484 max 976484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976484 Ave neighs/atom = 488.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808147604361, Press = 0.390058294003831 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7594.9815 -7594.9815 -7671.4867 -7671.4867 296.08286 296.08286 23997.493 23997.493 -1347.8729 -1347.8729 52000 -7596.9081 -7596.9081 -7673.8118 -7673.8118 297.6253 297.6253 23954.65 23954.65 1759.5563 1759.5563 Loop time of 22.3182 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.199 hours/ns, 44.807 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.154 | 22.154 | 22.154 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049035 | 0.049035 | 0.049035 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081151 | 0.081151 | 0.081151 | 0.0 | 0.36 Other | | 0.03354 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975010 ave 975010 max 975010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975010 Ave neighs/atom = 487.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803965317926, Press = -1.85251549428974 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7596.9081 -7596.9081 -7673.8118 -7673.8118 297.6253 297.6253 23954.65 23954.65 1759.5563 1759.5563 53000 -7595.2403 -7595.2403 -7672.0201 -7672.0201 297.14546 297.14546 24010.553 24010.553 -2493.6486 -2493.6486 Loop time of 21.6925 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.099 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.508 | 21.508 | 21.508 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048994 | 0.048994 | 0.048994 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.56 Other | | 0.01358 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978008 ave 978008 max 978008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978008 Ave neighs/atom = 489.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821772647483, Press = -0.637350685040962 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7595.2403 -7595.2403 -7672.0201 -7672.0201 297.14546 297.14546 24010.553 24010.553 -2493.6486 -2493.6486 54000 -7597.8997 -7597.8997 -7673.6841 -7673.6841 293.29362 293.29362 23950.324 23950.324 2078.3489 2078.3489 Loop time of 21.9678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.521 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.805 | 21.805 | 21.805 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048279 | 0.048279 | 0.048279 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.46 Other | | 0.01354 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973002 ave 973002 max 973002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973002 Ave neighs/atom = 486.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823807656695, Press = -0.629816180974259 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7597.8997 -7597.8997 -7673.6841 -7673.6841 293.29362 293.29362 23950.324 23950.324 2078.3489 2078.3489 55000 -7599.0648 -7599.0648 -7673.4268 -7673.4268 287.78862 287.78862 23985.352 23985.352 -801.43614 -801.43614 Loop time of 21.2874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.059 ns/day, 5.913 hours/ns, 46.976 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.122 | 21.122 | 21.122 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049418 | 0.049418 | 0.049418 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.48 Other | | 0.01368 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978344 ave 978344 max 978344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978344 Ave neighs/atom = 489.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8080155086, Press = -1.35685942720285 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7599.0648 -7599.0648 -7673.4268 -7673.4268 287.78862 287.78862 23985.352 23985.352 -801.43614 -801.43614 56000 -7594.8763 -7594.8763 -7671.9887 -7671.9887 298.43287 298.43287 23978.693 23978.693 8.4236692 8.4236692 Loop time of 22.0009 on 1 procs for 1000 steps with 2000 atoms Performance: 3.927 ns/day, 6.111 hours/ns, 45.453 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.814 | 21.814 | 21.814 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070029 | 0.070029 | 0.070029 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10303 | 0.10303 | 0.10303 | 0.0 | 0.47 Other | | 0.01371 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975312 ave 975312 max 975312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975312 Ave neighs/atom = 487.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772063681724, Press = -0.604486039195421 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7594.8763 -7594.8763 -7671.9887 -7671.9887 298.43287 298.43287 23978.693 23978.693 8.4236692 8.4236692 57000 -7599.9879 -7599.9879 -7674.4245 -7674.4245 288.07725 288.07725 23968.194 23968.194 336.14684 336.14684 Loop time of 20.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.511 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.032 | 20.032 | 20.032 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068631 | 0.068631 | 0.068631 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083143 | 0.083143 | 0.083143 | 0.0 | 0.41 Other | | 0.01379 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975684 ave 975684 max 975684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975684 Ave neighs/atom = 487.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752803225197, Press = -1.08312276197516 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7599.9879 -7599.9879 -7674.4245 -7674.4245 288.07725 288.07725 23968.194 23968.194 336.14684 336.14684 58000 -7595.7484 -7595.7484 -7669.2159 -7669.2159 284.32679 284.32679 24007.16 24007.16 -1867.5103 -1867.5103 Loop time of 21.9782 on 1 procs for 1000 steps with 2000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.500 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.813 | 21.813 | 21.813 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069391 | 0.069391 | 0.069391 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082016 | 0.082016 | 0.082016 | 0.0 | 0.37 Other | | 0.01372 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976660 ave 976660 max 976660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976660 Ave neighs/atom = 488.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.770988992954, Press = -1.058334815111 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7595.7484 -7595.7484 -7669.2159 -7669.2159 284.32679 284.32679 24007.16 24007.16 -1867.5103 -1867.5103 59000 -7593.0627 -7593.0627 -7670.1435 -7670.1435 298.3106 298.3106 23949.511 23949.511 2828.9794 2828.9794 Loop time of 19.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.267 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.987 | 18.987 | 18.987 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049154 | 0.049154 | 0.049154 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08262 | 0.08262 | 0.08262 | 0.0 | 0.43 Other | | 0.01377 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974178 ave 974178 max 974178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974178 Ave neighs/atom = 487.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793720824393, Press = -0.120442776558466 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7593.0627 -7593.0627 -7670.1435 -7670.1435 298.3106 298.3106 23949.511 23949.511 2828.9794 2828.9794 60000 -7597.6207 -7597.6207 -7672.0849 -7672.0849 288.18435 288.18435 24001.738 24001.738 -1909.8564 -1909.8564 Loop time of 21.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.387 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.908 | 20.908 | 20.908 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078376 | 0.078376 | 0.078376 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10268 | 0.10268 | 0.10268 | 0.0 | 0.49 Other | | 0.01375 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977842 ave 977842 max 977842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977842 Ave neighs/atom = 488.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842419247381, Press = -2.17935021089145 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7597.6207 -7597.6207 -7672.0849 -7672.0849 288.18435 288.18435 24001.738 24001.738 -1909.8564 -1909.8564 61000 -7591.6596 -7591.6596 -7671.0254 -7671.0254 307.15409 307.15409 23983.038 23983.038 -35.439629 -35.439629 Loop time of 21.0371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.107 ns/day, 5.844 hours/ns, 47.535 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.877 | 20.877 | 20.877 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049194 | 0.049194 | 0.049194 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.097163 | 0.097163 | 0.097163 | 0.0 | 0.46 Other | | 0.01373 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974028 ave 974028 max 974028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974028 Ave neighs/atom = 487.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893565559056, Press = 0.151903706263453 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7591.6596 -7591.6596 -7671.0254 -7671.0254 307.15409 307.15409 23983.038 23983.038 -35.439629 -35.439629 62000 -7596.2544 -7596.2544 -7670.3802 -7670.3802 286.87455 286.87455 23969.831 23969.831 897.24419 897.24419 Loop time of 20.8065 on 1 procs for 1000 steps with 2000 atoms Performance: 4.153 ns/day, 5.780 hours/ns, 48.062 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.661 | 20.661 | 20.661 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049592 | 0.049592 | 0.049592 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081976 | 0.081976 | 0.081976 | 0.0 | 0.39 Other | | 0.0136 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975912 ave 975912 max 975912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975912 Ave neighs/atom = 487.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918692508936, Press = -1.26188574190484 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7596.2544 -7596.2544 -7670.3802 -7670.3802 286.87455 286.87455 23969.831 23969.831 897.24419 897.24419 63000 -7598.5634 -7598.5634 -7674.1549 -7674.1549 292.54702 292.54702 23981.995 23981.995 -526.77849 -526.77849 Loop time of 21.9899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.929 ns/day, 6.108 hours/ns, 45.475 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.845 | 21.845 | 21.845 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049125 | 0.049125 | 0.049125 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081865 | 0.081865 | 0.081865 | 0.0 | 0.37 Other | | 0.01367 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976226 ave 976226 max 976226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976226 Ave neighs/atom = 488.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930377346758, Press = -0.551693878270602 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7598.5634 -7598.5634 -7674.1549 -7674.1549 292.54702 292.54702 23981.995 23981.995 -526.77849 -526.77849 64000 -7595.6668 -7595.6668 -7672.4087 -7672.4087 296.99918 296.99918 23965.118 23965.118 1146.0284 1146.0284 Loop time of 21.0305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.108 ns/day, 5.842 hours/ns, 47.550 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.863 | 20.863 | 20.863 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050136 | 0.050136 | 0.050136 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.49 Other | | 0.01393 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975718 ave 975718 max 975718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975718 Ave neighs/atom = 487.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913036053068, Press = -0.9200724199023 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7595.6668 -7595.6668 -7672.4087 -7672.4087 296.99918 296.99918 23965.118 23965.118 1146.0284 1146.0284 65000 -7598.3773 -7598.3773 -7673.6018 -7673.6018 291.12662 291.12662 24012.197 24012.197 -3023.5869 -3023.5869 Loop time of 19.6838 on 1 procs for 1000 steps with 2000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.803 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069317 | 0.069317 | 0.069317 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.082096 | 0.082096 | 0.082096 | 0.0 | 0.42 Other | | 0.01372 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977188 ave 977188 max 977188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977188 Ave neighs/atom = 488.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918357981651, Press = -0.929172852716557 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3773 -7598.3773 -7673.6018 -7673.6018 291.12662 291.12662 24012.197 24012.197 -3023.5869 -3023.5869 66000 -7596.9221 -7596.9221 -7672.4654 -7672.4654 292.3601 292.3601 23937.664 23937.664 3261.7713 3261.7713 Loop time of 19.79 on 1 procs for 1000 steps with 2000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.531 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.624 | 19.624 | 19.624 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049805 | 0.049805 | 0.049805 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.52 Other | | 0.01397 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972704 ave 972704 max 972704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972704 Ave neighs/atom = 486.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931510899294, Press = 0.218302670199675 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7596.9221 -7596.9221 -7672.4654 -7672.4654 292.3601 292.3601 23937.664 23937.664 3261.7713 3261.7713 67000 -7595.9501 -7595.9501 -7670.7903 -7670.7903 289.63919 289.63919 23991.36 23991.36 -811.52471 -811.52471 Loop time of 20.144 on 1 procs for 1000 steps with 2000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.643 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.976 | 19.976 | 19.976 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069945 | 0.069945 | 0.069945 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084451 | 0.084451 | 0.084451 | 0.0 | 0.42 Other | | 0.01385 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 979320 ave 979320 max 979320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979320 Ave neighs/atom = 489.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905275903736, Press = -1.74779424499272 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7595.9501 -7595.9501 -7670.7903 -7670.7903 289.63919 289.63919 23991.36 23991.36 -811.52471 -811.52471 68000 -7596.8683 -7596.8683 -7672.8811 -7672.8811 294.17768 294.17768 23987.152 23987.152 -723.18661 -723.18661 Loop time of 17.402 on 1 procs for 1000 steps with 2000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.257 | 17.257 | 17.257 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049199 | 0.049199 | 0.049199 | 0.0 | 0.28 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.082145 | 0.082145 | 0.082145 | 0.0 | 0.47 Other | | 0.01362 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975406 ave 975406 max 975406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975406 Ave neighs/atom = 487.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910859256083, Press = -0.217116164216213 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7596.8683 -7596.8683 -7672.8811 -7672.8811 294.17768 294.17768 23987.152 23987.152 -723.18661 -723.18661 69000 -7594.5663 -7594.5663 -7671.1582 -7671.1582 296.41874 296.41874 23973.089 23973.089 666.11069 666.11069 Loop time of 17.6777 on 1 procs for 1000 steps with 2000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.568 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049694 | 0.049694 | 0.049694 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.082401 | 0.082401 | 0.082401 | 0.0 | 0.47 Other | | 0.01374 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976112 ave 976112 max 976112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976112 Ave neighs/atom = 488.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958972992644, Press = -1.17742758951856 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.5663 -7594.5663 -7671.1582 -7671.1582 296.41874 296.41874 23973.089 23973.089 666.11069 666.11069 70000 -7598.819 -7598.819 -7673.0621 -7673.0621 287.32842 287.32842 23984.854 23984.854 -738.70742 -738.70742 Loop time of 17.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.569 | 17.569 | 17.569 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049876 | 0.049876 | 0.049876 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082896 | 0.082896 | 0.082896 | 0.0 | 0.47 Other | | 0.01388 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975810 ave 975810 max 975810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975810 Ave neighs/atom = 487.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967150558652, Press = -0.741714631271435 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7598.819 -7598.819 -7673.0621 -7673.0621 287.32842 287.32842 23984.854 23984.854 -738.70742 -738.70742 71000 -7597.0636 -7597.0636 -7672.92 -7672.92 293.57225 293.57225 23978.769 23978.769 -56.00086 -56.00086 Loop time of 17.8906 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050557 | 0.050557 | 0.050557 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083826 | 0.083826 | 0.083826 | 0.0 | 0.47 Other | | 0.0142 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975856 ave 975856 max 975856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975856 Ave neighs/atom = 487.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995059736395, Press = -0.650590959108153 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7597.0636 -7597.0636 -7672.92 -7672.92 293.57225 293.57225 23978.769 23978.769 -56.00086 -56.00086 72000 -7598.5153 -7598.5153 -7673.4114 -7673.4114 289.8554 289.8554 23966.928 23966.928 694.42633 694.42633 Loop time of 17.9665 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050063 | 0.050063 | 0.050063 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083769 | 0.083769 | 0.083769 | 0.0 | 0.47 Other | | 0.01443 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976216 ave 976216 max 976216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976216 Ave neighs/atom = 488.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029062844566, Press = -0.796410993800759 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.5153 -7598.5153 -7673.4114 -7673.4114 289.8554 289.8554 23966.928 23966.928 694.42633 694.42633 73000 -7596.6098 -7596.6098 -7672.101 -7672.101 292.15878 292.15878 23989.893 23989.893 -830.61539 -830.61539 Loop time of 17.8866 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050552 | 0.050552 | 0.050552 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.083586 | 0.083586 | 0.083586 | 0.0 | 0.47 Other | | 0.01416 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977008 ave 977008 max 977008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977008 Ave neighs/atom = 488.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044816676719, Press = -0.730566206553591 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7596.6098 -7596.6098 -7672.101 -7672.101 292.15878 292.15878 23989.893 23989.893 -830.61539 -830.61539 74000 -7598.7651 -7598.7651 -7674.1313 -7674.1313 291.67519 291.67519 23949.695 23949.695 2004.3623 2004.3623 Loop time of 17.6483 on 1 procs for 1000 steps with 2000 atoms Performance: 4.896 ns/day, 4.902 hours/ns, 56.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.503 | 17.503 | 17.503 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04948 | 0.04948 | 0.04948 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.082112 | 0.082112 | 0.082112 | 0.0 | 0.47 Other | | 0.01385 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975176 ave 975176 max 975176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975176 Ave neighs/atom = 487.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041016516573, Press = -0.509737238020526 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7598.7651 -7598.7651 -7674.1313 -7674.1313 291.67519 291.67519 23949.695 23949.695 2004.3623 2004.3623 75000 -7595.3095 -7595.3095 -7672.2851 -7672.2851 297.90367 297.90367 24009.719 24009.719 -2451.5567 -2451.5567 Loop time of 17.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.371 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.593 | 17.593 | 17.593 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049672 | 0.049672 | 0.049672 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.082746 | 0.082746 | 0.082746 | 0.0 | 0.47 Other | | 0.01392 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978706 ave 978706 max 978706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978706 Ave neighs/atom = 489.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024336123712, Press = -1.80455439392353 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7595.3095 -7595.3095 -7672.2851 -7672.2851 297.90367 297.90367 24009.719 24009.719 -2451.5567 -2451.5567 76000 -7594.1082 -7594.1082 -7671.7263 -7671.7263 300.39009 300.39009 23981.94 23981.94 -171.71268 -171.71268 Loop time of 17.9253 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.777 | 17.777 | 17.777 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050045 | 0.050045 | 0.050045 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.083919 | 0.083919 | 0.083919 | 0.0 | 0.47 Other | | 0.01401 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972778 ave 972778 max 972778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972778 Ave neighs/atom = 486.389 Neighbor list builds = 0 Dangerous builds = 0 23977.929376796 LAMMPS calculation completed